2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine

C19H18FNO2S — CID 129012307

IUPAC2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccc(F)cc21
InChIInChI=1S/C19H18FNO2S/c1-21(2)10-9-13-16-11-12(20)7-8-14(16)19-18(13)15-5-3-4-6-17(15)24(19,22)23/h3-8,11,19H,9-10H2,1-2H3
InChIKeyLQYOFDZTKHCRHZ-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.53
Rot. Bonds3

About 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine

2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (PubChem CID 129012307) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
PubChem CID129012307
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccc(F)cc21
InChIInChI=1S/C19H18FNO2S/c1-21(2)10-9-13-16-11-12(20)7-8-14(16)19-18(13)15-5-3-4-6-17(15)24(19,22)23/h3-8,11,19H,9-10H2,1-2H3
InChIKeyLQYOFDZTKHCRHZ-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

10-[(2-N,N-Dimethylamino-2-methyl)ethyl]-2-fluorobenzo[d]isothiazolo[3,2-a] indol-S,S-dioxide (8)
CID 129012308
Dothiepin sulfoxide
CID 5365233
10-(2-N,N-Dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (6)
CID 129012306
4-Chloro-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (10)
CID 129012310
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (11)
CID 129012311
2-Phenyl-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (12)
CID 129012312
2-Bromo-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (13)
CID 129012313
(3Z)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 826587
N-[2-(4-fluorophenyl)sulfonylethyl]-N-methyl-2-phenylethanamine
CID 44211160
4-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 44211161
Dibenzo(b,e)thiepin-delta(sup 11(6H)),gamma-propylamine, N,N-dimethyl-, 5,5-dioxide
CID 826585
3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 44211159

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (CID 129012307) is 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is CN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccc(F)cc21.
What is the InChIKey of 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The InChIKey is LQYOFDZTKHCRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-21(2)10-9-13-16-11-12(20)7-8-14(16)19-18(13)15-5-3-4-6-17(15)24(19,22)23/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine has a molecular weight of 343.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 129012307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).